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Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes
Electronic couplings
in intermolecular electron and energy transfer
processes calculated by six different existing computational techniques
are compared to nonorthogonal configuration interaction for fragments
(NOCI-F) results. The paper addresses the calculation of the electronic
coupling in diketopyrrolopyrol, tetracene, 5,5â˛-difluoroindigo,
and benzeneâCl for hole and electron transport, as well as
the local exciton and singlet fission coupling. NOCI-F provides a
rigorous computational scheme to calculate these couplings, but its
computational cost is rather elevated. The here-considered ab initio
FrenkelâDavydov (AIFD), Dimer projection (DIPRO), transition
dipole moment coupling, MichlâSmith, effective Hamiltonian,
and MullikenâHush approaches are computationally less demanding,
and the comparison with the NOCI-F results shows that the NOCI-F results
in the couplings for hole and electron transport are rather accurately
predicted by the more approximate schemes but that the NOCI-F exciton
transfer and singlet fission couplings are more difficult to reproduce